The Seventh Asia-Pacific Conference of Theoretical and Computational Chemistry (APCTCC7) was held in Kaohsiung, Taiwan, from 25 to 28 January 2016. The papers in this Research Front showcase the latest research in theoretical and computational chemistry, including cutting edge applications in drug discovery, materials science, sustainable resources, and nanotechnology.

Theoretical calculations are used to explore a plausible mechanism for oxidative cleavage of cholesterol mediated by two ground-state O₂ molecules and methionine.

This work uses high-level thermochemical procedures to investigate the reaction mechanism for the conversion of important pyrolysis intermediates into levoglucosenone. This process is of importance in biomass conversion. We consider both the uncatalyzed and water-catalyzed reaction mechanisms. We find that a water catalyst leads to a significant reduction in the reaction barrier height for the entire process and to a change in the reaction mechanism.

The asymptotic functional form preservation method is developed in the framework of supersymmetric quantum mechanics to obtain the energies and wave functions of anharmonic oscillators. Several ansatz functional forms are proposed for the superpotential to obtain the ground and excited state energies with high accuracy.

The electronic and optical properties of the narrowest armchair graphene nanoribbons (NAGNRs) are studied by various density functional methods. While NAGNRs are found to have stable singlet ground states, the lowest triplet states and the ground states of the cations and anions of NAGNRs exhibit some multi-reference character.

It is demonstrated that the reason for the peripheral bonding mode of the coinage metal atoms with [2.2.2]paracyclophane and deltaphane is not an increase of steric repulsion on the inside of the molecular cavity, but rather the decrease of the electrostatic and orbital contributions to the bonding and that the interaction between the cyclophanes and coinage metal cations is non-covalent.

Salient chemical applications of the recently proposed Atoms in Molecules (AIM) concept based on molecular electrostatic potential (MESP) have been explored. The present work clearly demonstrates the connection of MESP-based AIM with reactivity as well as shielding and deshielding of atoms in NMR studies.

The catalytic mechanism and origin of stereoselectivity of pentanidium-catalyzed asymmetric phase-transfer conjugate addition were studied by DFT calculations. A docking approach was used to sample the conformational space of the diastereomeric C–C bond-forming transition states. The calculated enantioselectivity is in excellent accord with experiment result.

We present a simple yet systematic way to investigate the degree of electron delocalization and structural heterogeneity of cyclic conjugated molecules based on molecular dynamics simulations. π-Electron delocalization is strongly correlated with the planarity of the system. Torsional angle and out-of-plane distance distributions were calculated for the degree of electron delocalization.

Human DNA topoisomerase I (Htopo I) is a validated target for anti-cancer agents; however, available anti-cancer agents are linked with several limitations. Therefore, discovering novel inhibitors for Htopo I is essential. Recent studies have demonstrated that coumarins exhibit anti-cancer activity against several targets. Thus, the current study focussed on predicting coumarin-derived inhibitors as lead compounds for further drug design.

An introduction to electrochemistry at interfaces between immiscible electrolyte solutions and recent advances in the electroanalytical chemistry based on ion-transfer reactions at these interfaces are presented.

Five thiosemicarbazone ligands have been synthesized and their coordination chemistry with gallium investigated. All compounds have been fully characterized by NMR and X-ray crystal structures of two of the complexes are reported. Additionally, the positron emitting isotope ¹⁸F was introduced in the structure of the diphenyl gallium thiosemicarbazone complex using a halogen exchange method.

A multicomponent reaction capable of affording a wide range of novel 7,11-dihydro-6H-chromeno[3,4-e]isoxazolo[5,4-b]pyridin-6-one derivatives via one-pot three-component condensation of 4-hydroxycoumarin, aromatic aldehydes, and 5-amino-3-methylisoxazole in ionic liquid [C₄mim][HSO₄] is reported.

New hexaazamacrobicyclic cage bi-functional chelators (BFCs), 1-N-(3-aminobenzyl)-3,6,10,13,16,19-hexaazabicyclo[6.6.6]eicosane-1,8-diamine (m-SarAr) and 1-N-(2-aminobenzyl)-3,6,10,13,16,19-hexaazabicyclo[6.6.6]eicosane-1,8-diamine (o-SarAr), were synthesised and their metal complexation and conjugation to proteins were compared with p-SarAr.

A series of novel 3D Ln–organic frameworks ([Ln(tia)(C₂O₄)_0.5(H₂O)]) with excellent magnetic and luminescent properties have been designed and synthesised.